pka_value	data_source	charge_state_pre	charge_state_post	microspecies_pre	microspecies_post	molid	smiles
12.58	IUPAC digitized pKa	0	-1	c1ccc2c(c1)ccc1nc[nH]c12	c1ccc2c(c1)ccc1nc[n-]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
12.54	Datawarrior	0	-1	c1ccc2c(c1)ccc1nc[nH]c12	c1ccc2c(c1)ccc1nc[n-]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
12.38	AttenGpKa training set	0	-1	c1ccc2c(c1)ccc1nc[nH]c12	c1ccc2c(c1)ccc1nc[n-]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.27	IUPAC digitized pKa	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.28	Datawarrior	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.2800002	OCHEM	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.28000020980835	QSARToolbox	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12
5.2	AttenGpKa training set	1	0	c1ccc2c(c1)ccc1[nH+]c[nH]c12	c1ccc2c(c1)ccc1nc[nH]c12	mol5047	c1ccc2c(c1)ccc1nc[nH]c12